N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 680767
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NC1c2c(nc(nc2)C(C)(C)C)CC(C1)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-12(2)14-8-15(26-25-14)18(27)23-16-9-21(6,7)10-17-13(16)11-22-19(24-17)20(3,4)5/h8,11-12,16H,9-10H2,1-7H3,(H,23,27)(H,25,26)
• InChIKey: WFOJGJGQWXBIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-5-isopropyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.743623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1698017
• LogD (pH = 7.4): 4.168422
• Log P: 4.1703377
• Molar Refractivity: 107.7763 cm^3
• Polarizability: 40.753036 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.07
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4